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	hartrees
Energy at 0K	-628.334726
Energy at 298.15K
HF Energy	-628.334726
Nuclear repulsion energy	266.406916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	3086	1.40
2	A₁	2998	2982	3.33
3	A₁	1428	1421	3.77
4	A₁	1308	1301	5.86
5	A₁	1057	1052	154.09
6	A₁	966	961	7.38
7	A₁	594	591	11.97
8	A₁	432	430	18.75
9	A₁	247	246	2.24
10	A₂	3102	3085	0.00
11	A₂	1420	1412	0.00
12	A₂	906	902	0.00
13	A₂	266	264	0.00
14	A₂	174	174	0.00
15	B₁	3106	3089	3.47
16	B₁	1434	1426	12.36
17	B₁	1217	1210	238.10
18	B₁	955	950	0.04
19	B₁	328	327	0.75
20	B₁	202	201	0.39
21	B₂	3101	3085	0.26
22	B₂	2995	2979	0.52
23	B₂	1419	1411	8.35
24	B₂	1289	1282	4.43
25	B₂	913	908	41.60
26	B₂	671	667	59.43
27	B₂	405	403	26.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.197
O2	-1.301	0.000	0.934
O3	1.301	0.000	0.934
C4	0.000	1.449	-0.942
C5	0.000	-1.449	-0.942
H6	0.000	2.333	-0.290
H7	0.000	-2.333	-0.290
H8	0.910	1.424	-1.555
H9	-0.910	1.424	-1.555
H10	-0.910	-1.424	-1.555
H11	0.910	-1.424	-1.555

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4954	1.4954	1.8427	1.8427	2.3831	2.3831	2.4345	2.4345	2.4345	2.4345
O2	1.4954		2.6020	2.7039	2.7039	2.9384	2.9384	3.6216	2.8945	2.8945	3.6216
O3	1.4954	2.6020		2.7039	2.7039	2.9384	2.9384	2.8945	3.6216	3.6216	2.8945
C4	1.8427	2.7039	2.7039		2.8972	1.0985	3.8372	1.0981	1.0981	3.0751	3.0751
C5	1.8427	2.7039	2.7039	2.8972		3.8372	1.0985	3.0751	3.0751	1.0981	1.0981
H6	2.3831	2.9384	2.9384	1.0985	3.8372		4.6656	1.8044	1.8044	4.0672	4.0672
H7	2.3831	2.9384	2.9384	3.8372	1.0985	4.6656		4.0672	4.0672	1.8044	1.8044
H8	2.4345	3.6216	2.8945	1.0981	3.0751	1.8044	4.0672		1.8208	3.3800	2.8477
H9	2.4345	2.8945	3.6216	1.0981	3.0751	1.8044	4.0672	1.8208		2.8477	3.3800
H10	2.4345	2.8945	3.6216	3.0751	1.0981	4.0672	1.8044	3.3800	2.8477		1.8208
H11	2.4345	3.6216	2.8945	3.0751	1.0981	4.0672	1.8044	2.8477	3.3800	1.8208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.433	S1	C4	H8	109.122
S1	C4	H9	109.122	S1	C5	H7	105.433
S1	C5	H10	109.122	S1	C5	H11	109.122
O2	S1	O3	120.915	O2	S1	C4	107.743
O2	S1	C5	107.743	O3	S1	C4	107.743
O3	S1	C5	107.743	C4	S1	C5	103.652
H6	C4	H8	110.464	H6	C4	H9	110.464
H7	C5	H10	110.464	H7	C5	H11	110.464
H8	C4	H9	112.008	H10	C5	H11	112.008

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)

using model chemistry: BLYP/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	0.847
2	O	-0.509
3	O	-0.509
4	C	-0.502
5	C	-0.502
6	H	0.209
7	H	0.209
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.189

<r²>	133.932
(<r²>)^1/2	11.573

All results from a given calculation for C2H6O2S (Dimethyl sulfone)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)